18 results on '"De Proft F"'
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2. Discussions on Session 2B:Quantum effects in chemistry
3. Complexity of Dirac–Fock atom increases with atomic number
4. Exchange force for two-level systems such as LiH and [formula omitted]
5. Quantum similarity of atoms: a numerical Hartree–Fock and Information Theory approach
6. Density functional theory study of the conformation and energetics of silanol and disiloxane
7. Performance and basis set dependence of density functional theory dipole and quadrupole moments
8. Theoretical study of the basicity of alkyl amines in vacuo and in different solvents: a density functional theory approach
9. Ab initio study of the aromaticity of hydrogenated [70] and [76]-fullerenes
10. Limited configuration interaction calculations of one-electron properties: the use of a window
11. A non-empirical electronegativity equalization scheme. Theory and applications using isolated atom properties
12. Electron correlation effects on Fukui functions
13. On the use of density functional theory based descriptors for the interpretation of the influence of alkyl substitution on the basicity of amines
14. The effect of electron correlation on the shell structure of atoms
15. Calculation of adsorption energies of molecules in cages: a density functional approach
16. Effects of finite basis set expansion and electron correlation on the atomic shell structure from average local electrostatic potential functions
17. Basicity of primary amines: a group properties based study of the importance of inductive (electronegativity and softness) and resonance effects
18. Reactivity of gas-phase, crystal and supported V2O5 systems studied using density functional theory based reactivity indices
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